Transition metal dichalcogenides are interesting candidates as photocatalysts for hydrogen evolution reaction.The MnPSe_(3)/WS_(2) heterostructure is hence studied here with first principles calculations by exploring ...Transition metal dichalcogenides are interesting candidates as photocatalysts for hydrogen evolution reaction.The MnPSe_(3)/WS_(2) heterostructure is hence studied here with first principles calculations by exploring its electronic properties under the application of an electric field.It is discovered that the band gap will decrease from the WS_(2) monolayer to the MnPSe_(3)/WS_(2) heterostructure with Perdew-Burke-Ernzerhof functional,while increase slightly when electron correlation is involved.The conduction band minimum of the heterostructure is determined by the MnPSe3 layer,while the valence band maximum is contributed by the WS_(2)layer.The band edges and band gap suggest that the heterostructure will have good photocatalytic properties for water splitting.Moreover,comparing to monolayer WS_(2),the light absorption in both the ultraviolet and visible regions will be enhanced.When an electric field is present,a linear relation is observed between the electric field and the band gap within specific range,which can thus modulate the photocatalytic performance of this heterostructure.展开更多
基金Project(2682019CX06)supported by the Fundamental Research Funds for the Central Universities,ChinaProject(2019KY23)supported by Research Start-up Fund from the Southwest Jiaotong University,China+2 种基金Projects(20ZDYF0236,20ZDYF0490)supported by the Key R&D Projects in the Field of High and new Technology of Sichuan,ChinaProject(52072311)supported by the National Natural Science Foundation of ChinaProject(2019JDJQ0009)supported by the Outstanding Young Scientific and Technical Talents in Sichuan Province,China。
文摘Transition metal dichalcogenides are interesting candidates as photocatalysts for hydrogen evolution reaction.The MnPSe_(3)/WS_(2) heterostructure is hence studied here with first principles calculations by exploring its electronic properties under the application of an electric field.It is discovered that the band gap will decrease from the WS_(2) monolayer to the MnPSe_(3)/WS_(2) heterostructure with Perdew-Burke-Ernzerhof functional,while increase slightly when electron correlation is involved.The conduction band minimum of the heterostructure is determined by the MnPSe3 layer,while the valence band maximum is contributed by the WS_(2)layer.The band edges and band gap suggest that the heterostructure will have good photocatalytic properties for water splitting.Moreover,comparing to monolayer WS_(2),the light absorption in both the ultraviolet and visible regions will be enhanced.When an electric field is present,a linear relation is observed between the electric field and the band gap within specific range,which can thus modulate the photocatalytic performance of this heterostructure.
